MassBank Record: AC000009



 AAL toxin TB; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000009
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Rapid Comm. in Mass Spectrom. 29.22 (2015): 2131-2139.
COMMENT: CONFIDENCE commercial standard

CH$NAME: AAL toxin TB CH$NAME: 2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C25H47NO9 CH$EXACT_MASS: 505.32508 CH$SMILES: CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O CH$IUPAC: InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1 CH$LINK INCHIKEY: CTXQVLLVFBNZKL-YVEDVMJTSA-N CH$LINK: CAS 149849-90-1 CH$LINK: PUBCHEM CID:102004382
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.74 AC$CHROMATOGRAPHY: NAPS_RTI 599 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 294.2779 MS$FOCUSED_ION: PRECURSOR_M/Z 506.3318 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-01ox-9682000000-0856ede7dc0072623e94 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 56.0502 57.0706 60.045 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 70.0656 C4H8N1+ 6.68 71.086 C5H11+ 6.47 81.0702 C6H9+ 3.85 83.0858 C6H11+ 3.13 85.0651 C5H9O1+ 3.55 93.07 C7H9+ 1.2 95.0856 C7H11+ 0.63 97.1013 C7H13+ 1.11 99.0805 C6H11O1+ 0.5 107.0855 C8H11+ -0.37 109.1011 C8H13+ -0.84 121.1009 C9H13+ -2.41 123.1165 C9H15+ -2.79 133.1006 C10H13+ -4.45 135.1164 C10H15+ -3.29 137.1319 C10H17+ -4.35 141.0176 C6H5O4+ -4.42 149.1319 C11H17+ -4.0 159.0281 C6H7O5+ -4.31 163.1474 C12H19+ -4.58 224.1998 C14H26N1O1+ -4.95 242.2103 C14H28N1O2+ -4.84 276.2674 C19H34N1+ -4.37 294.2779 C19H36N1O1+ -4.32 312.2883 C16H40O5+ 4.02 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 56.0502 3791589.25 80 57.0706 4948451.0 105 60.045 7149668.0 152 67.0542 3777510.25 80 69.0699 3743558.0 79 70.0651 1746579.0 36 71.0855 3046695.75 64 81.0699 9671219.0 207 83.0855 6611509.0 141 85.0648 2114067.5 44 93.0699 3819848.25 81 95.0855 13072268.0 280 97.1012 3445587.0 73 99.0804 2214715.0 46 107.0855 4342067.0 92 109.1012 7815441.0 167 121.1012 5046348.5 107 123.1168 5100674.0 108 133.1012 2180928.25 45 135.1168 3057623.0 64 137.1325 2158009.5 45 141.0182 2314966.0 48 149.1325 1880910.25 39 159.0288 11435894.0 245 163.1481 1908203.875 40 224.2009 4612628.5 98 242.2115 3170313.0 67 276.2686 7813514.5 167 294.2792 46486648.0 999 312.287 22552960.0 484 //